MMsINC Database Search


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MMsINC code: MMs02137080

Type: Neutral
Formula: C₁₁H₁₂N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)CC(=O)NN)C

InChI:

InChI=1/C11H12N4O2/c1-15-11(17)8-5-3-2-4-7(8)9(14-15)6-10(16)13-12/h2-5H,6,12H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3692 kcal/mol

Physical Properties
Molecular Weight: 232.243 g/mol	logS: -2.22587	SlogP: -0.1437	Reactive groups: 0

Topological Properties
Globularity: 0.0153061	Sterimol/B1: 2.03846	Sterimol/B2: 2.38927	Sterimol/B3: 2.51076
Sterimol/B4: 8.50194	Sterimol/L: 13.4012

Surface and Volume Properties
Accessible surface: 435.499	Positive charged surface: 302.972	Negative charged surface: 132.527	Volume: 212.75
Hydrophobic surface: 259.799	Hydrophilic surface: 175.7

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.